3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one

C20H19N3O6S — CID 2575308

IUPAC3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1CCCO
InChIInChI=1S/C20H19N3O6S/c24-7-3-6-22-19(25)16-4-1-2-5-17(16)21-20(22)30-11-14-9-15(23(26)27)8-13-10-28-12-29-18(13)14/h1-2,4-5,8-9,24H,3,6-7,10-12H2
InChIKeyTVZDSQPJKGPUPV-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.85
Rot. Bonds7

About 3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one

3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 2575308) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one
PubChem CID2575308
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1CCCO
InChIInChI=1S/C20H19N3O6S/c24-7-3-6-22-19(25)16-4-1-2-5-17(16)21-20(22)30-11-14-9-15(23(26)27)8-13-10-28-12-29-18(13)14/h1-2,4-5,8-9,24H,3,6-7,10-12H2
InChIKeyTVZDSQPJKGPUPV-UHFFFAOYSA-N
XLogP2.85
TPSA116.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-ylmethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one
CID 2489884
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493011
4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24522007
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2659351
1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole
CID 5110095
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 31197062
3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 42411553
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7742437
3-(3-hydroxypropyl)-2-[(5-methyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 111462825

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one (CID 2575308) is 3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1CCCO.
What is the InChIKey of 3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is TVZDSQPJKGPUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c24-7-3-6-22-19(25)16-4-1-2-5-17(16)21-20(22)30-11-14-9-15(23(26)27)8-13-10-28-12-29-18(13)14/h1-2,4-5,8-9,24H,3,6-7,10-12H2.
What are the key properties of 3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one?
3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 429.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2575308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).